[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C20H19Cl2NO3 — CID 7462991

IUPAC[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C20H19Cl2NO3/c1-19(13-20(19,21)22)18(25)26-12-17(24)23-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyIAXZBXNFYCGTLA-LJQANCHMSA-N
MW392.28 g/mol
LogP4.34
Rot. Bonds6

About [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 7462991) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID7462991
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)CC1(Cl)Cl
InChIInChI=1S/C20H19Cl2NO3/c1-19(13-20(19,21)22)18(25)26-12-17(24)23-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)/t19-/m1/s1
InChIKeyIAXZBXNFYCGTLA-LJQANCHMSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2466641
[2-oxo-2-(2-phenylanilino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899306
[2-oxo-2-(2-phenylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 8899301
[2-(2-carbamoylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 4204868
[2-(2-acetylanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 46790009
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213
[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2389027
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454637
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40833872
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7463249
[2-(2,5-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2363516
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864238

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 7462991) is [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)CC1(Cl)Cl.
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is IAXZBXNFYCGTLA-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-19(13-20(19,21)22)18(25)26-12-17(24)23-16-10-6-5-9-15(16)11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)/t19-/m1/s1.
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7462991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).